(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

C22H28N4OS — CID 137236506

IUPAC(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C22H28N4OS/c1-4-5-12-28-22-24-21(27)19-17-8-6-7-9-18(17)23-20(26(19)25-22)16-11-10-14(2)13-15(16)3/h6-10,15-16,20H,4-5,11-13H2,1-3H3,(H,24,25,27)/t15-,16-,20-/m0/s1
InChIKeyRLBPKWWGAASHNW-FTRWYGJKSA-N
MW396.56 g/mol
LogP2.98
Rot. Bonds4

About (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one

(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (PubChem CID 137236506) has the molecular formula C22H28N4OS and a molecular weight of 396.56 g/mol. Its IUPAC name is (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.

Molecular Properties

Compound Name(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
PubChem CID137236506
Molecular FormulaC22H28N4OS
Molecular Weight396.56 g/mol
Exact Mass396.20
IUPAC Name(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
SMILESCCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(C)C[C@@H]2C)C(=O)N1
InChIInChI=1S/C22H28N4OS/c1-4-5-12-28-22-24-21(27)19-17-8-6-7-9-18(17)23-20(26(19)25-22)16-11-10-14(2)13-15(16)3/h6-10,15-16,20H,4-5,11-13H2,1-3H3,(H,24,25,27)/t15-,16-,20-/m0/s1
InChIKeyRLBPKWWGAASHNW-FTRWYGJKSA-N
XLogP2.98
TPSA57.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.56
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The IUPAC name of (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one (CID 137236506) is (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one.
What is the SMILES notation for (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The canonical SMILES for (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is CCCCSC1=NN2C(=c3ccccc3=N[C@@H]2[C@H]2CC=C(C)C[C@@H]2C)C(=O)N1.
What is the InChIKey of (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
The InChIKey is RLBPKWWGAASHNW-FTRWYGJKSA-N. The full InChI is InChI=1S/C22H28N4OS/c1-4-5-12-28-22-24-21(27)19-17-8-6-7-9-18(17)23-20(26(19)25-22)16-11-10-14(2)13-15(16)3/h6-10,15-16,20H,4-5,11-13H2,1-3H3,(H,24,25,27)/t15-,16-,20-/m0/s1.
What are the key properties of (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one?
(6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one has a molecular weight of 396.56 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-butylsulfanyl-6-[(1S,6S)-4,6-dimethylcyclohex-3-en-1-yl]-2,6-dihydro-[1,2,4]triazino[1,6-c]quinazolin-1-one is sourced from PubChem (CID 137236506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).